MMsINC Database Search


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MMsINC code: MMs02141859

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccc(cc2)C#N)cc1

InChI:

InChI=1/C21H17N3O2/c22-14-16-6-8-18(9-7-16)23-21(25)24-19-10-12-20(13-11-19)26-15-17-4-2-1-3-5-17/h1-13H,15H2,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2037 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.42126	SlogP: 5.04768	Reactive groups: 0

Topological Properties
Globularity: 0.0259518	Sterimol/B1: 3.32183	Sterimol/B2: 3.5132	Sterimol/B3: 3.5914
Sterimol/B4: 5.68386	Sterimol/L: 21.8561

Surface and Volume Properties
Accessible surface: 644.886	Positive charged surface: 359.049	Negative charged surface: 285.837	Volume: 335.25
Hydrophobic surface: 496.225	Hydrophilic surface: 148.661

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.